5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C29H31N7O3 — CID 146226081

IUPAC5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCCCNc3ccccn3)cc21
InChIInChI=1S/C29H31N7O3/c1-36-23-17-21(11-5-7-15-30-25-12-6-8-16-31-25)13-14-24(23)39-19-22(29(36)38)32-28(37)27-33-26(34-35-27)18-20-9-3-2-4-10-20/h2-4,6,8-10,12-14,16-17,22H,5,7,11,15,18-19H2,1H3,(H,30,31)(H,32,37)(H,33,34,35)
InChIKeyNIVLYMKWRVFGAZ-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.38
Rot. Bonds10

About 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146226081) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID146226081
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCCCNc3ccccn3)cc21
InChIInChI=1S/C29H31N7O3/c1-36-23-17-21(11-5-7-15-30-25-12-6-8-16-31-25)13-14-24(23)39-19-22(29(36)38)32-28(37)27-33-26(34-35-27)18-20-9-3-2-4-10-20/h2-4,6,8-10,12-14,16-17,22H,5,7,11,15,18-19H2,1H3,(H,30,31)(H,32,37)(H,33,34,35)
InChIKeyNIVLYMKWRVFGAZ-UHFFFAOYSA-N
XLogP3.38
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 146226081) is 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCCCNc3ccccn3)cc21.
What is the InChIKey of 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is NIVLYMKWRVFGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-36-23-17-21(11-5-7-15-30-25-12-6-8-16-31-25)13-14-24(23)39-19-22(29(36)38)32-28(37)27-33-26(34-35-27)18-20-9-3-2-4-10-20/h2-4,6,8-10,12-14,16-17,22H,5,7,11,15,18-19H2,1H3,(H,30,31)(H,32,37)(H,33,34,35).
What are the key properties of 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146226081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).